3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile

C16H11F3N2O2S — CID 163803322

IUPAC3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(SN)c3c2[C@@H](F)[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C16H11F3N2O2S/c17-8-3-7(6-20)4-9(5-8)23-10-1-2-11(24-21)13-12(10)14(18)15(19)16(13)22/h1-5,14-16,22H,21H2/t14-,15-,16+/m1/s1
InChIKeyNGVYJUMPRYNQLB-OAGGEKHMSA-N
MW352.34 g/mol
LogP3.85
Rot. Bonds3

About 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile

3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 163803322) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID163803322
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(SN)c3c2[C@@H](F)[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C16H11F3N2O2S/c17-8-3-7(6-20)4-9(5-8)23-10-1-2-11(24-21)13-12(10)14(18)15(19)16(13)22/h1-5,14-16,22H,21H2/t14-,15-,16+/m1/s1
InChIKeyNGVYJUMPRYNQLB-OAGGEKHMSA-N
XLogP3.85
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-(3-cyano-5-fluorophenoxy)-1,2-difluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]sulfonylazanium
CID 163561270
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-[(7-ethoxysulfanyl-1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 138637851
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile (CID 163803322) is 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(SN)c3c2[C@@H](F)[C@@H](F)[C@H]3O)c1.
What is the InChIKey of 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is NGVYJUMPRYNQLB-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-8-3-7(6-20)4-9(5-8)23-10-1-2-11(24-21)13-12(10)14(18)15(19)16(13)22/h1-5,14-16,22H,21H2/t14-,15-,16+/m1/s1.
What are the key properties of 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 352.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 163803322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).